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f [2009/08/06 14:37] – created clare | f [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== f ====== | ||
+ | **[// | ||
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+ | Appends INP file details to $file during refinement with independent parameter values updated. The operation is performed every time a particular convergence gives the best Rwp. For example, suppose that at convergence the following was obtained: | ||
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+ | Rwp: | ||
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+ | 30 All prms appended to file in INP format | ||
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+ | 20 All prms appended to file in INP format | ||
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+ | 35 | ||
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+ | 40 | ||
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+ | 15 All prms appended to file in INP format | ||
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+ | 18 | ||
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+ | 10 All prms appended to file in INP format | ||
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+ | 15 | ||
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+ | **[// | ||
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+ | // | ||
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+ | //min_X// and //max_X// define the x-axis range of the fit_obj; if //min_X// is omitted then the fit_obj is calculated from the start of the x-axis; similarly if //max_X// is omitted then the fit_obj is calculated to the end of the x-axis. | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[[# | ||
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+ | **[[# | ||
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+ | **[[# | ||
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+ | If // | ||
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+ | fourier_map_formula = Fobs; ‘ The default | ||
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+ | fourier_map_formula = 2 Fobs - Fcalc; | ||
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+ | Fobs corresponds to the obserbed structure moduli; in the powder data case Fobs is calculated from the Rietveld decomposition formula. Phases are determined from Fcalc. | ||
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+ | Reflections that are missing from within the Ewald sphere are included with Fobs set to Fcalc. If // | ||
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+ | // |